MOESM2 of Critical Assessment of Small Molecule Identification 2016: automated methods

Additional file 2. Table A1 ESD file used in MS-FINDER version 1.62 for a total of 220,212 compounds. Additional columns for InChIKey, short InChIKey, exact mass, formula, SMILES are not shown here. The use of N/A and a database identifier represents the presence or absence of a compound in a given database. For example, 1,3-butadiyne is only present in ChEBI database (CHEBI:37820). This ESD file was replaced by a dummy file where all HMDB identifiers were modified to dummy identifiers AV001... AV00n and all other identifiers replaced by -1 or N/A. Table A2: Formatted ESD file for CASMI 2016 Category 2 Challenge-001. The first 10 compounds from the candidates list for Challenge-001 are listed above. Columns for InChIKey, short InChIKey, PubChem CID, exact mass, formula, SMILES are shown in this table. Databases from BMDB through PubChem are replaced by dummy information.